GOALI: Manufacturing Large, Diamond Single Crystals via High-Pressure, High-Temperature Growth

该奖项旨在支持与钻石单晶制造相关的新知识，促进科学和促进国家繁荣，健康和安全的研究。金刚石单晶长期以来一直被视为珍贵的宝石，但由于其独特的性能，也显示出巨大的新技术应用前景。虽然天然金刚石是由地壳中的碳形成的，深度超过100英里，但这些条件可以在实验室中模拟，从而使用高压高温生长工艺制造出最高质量的合成金刚石晶体。该补助金支持基础研究，以改善这一过程，使单晶金刚石可以以更大的尺寸，超高质量和更低的成本制造，从而使高功率X射线系统的光学元件，以及核反应堆和医疗应用，电力电子和量子计算中的辐射探测器设备的应用成为可能。这项研究的结果将对经济竞争力和国家安全产生有利影响。这项研究涉及多个学科，包括先进制造，计算建模，晶体生长和材料科学。多学科方法有助于扩大参与范围，并对工程教育产生积极影响。用于生长大型单晶的制造工艺必须达到原子级结构的完美性，同时保持足够高的产量以满足成本目标。该项目旨在通过高压高温系统中的晶体生长来生产单晶金刚石。该系统具有生长最高结晶质量的金刚石的能力。然而，极端压力（5 GPa）和温度（1,500 K）使得直接原位诊断生长变得不可能，建模是工艺改进的重要工具。该项目开发和应用基于热力学，动力学和运输的新型计算模型，以更好地了解高压，高温系统中单晶金刚石生长的基本机制。这些模型通过由GOALI合作伙伴欧几里得Beamlabs，LLC进行的生长实验进行验证，并应用于改善制造结果，如大晶体尺寸和提高生长速率。一个重要的目标是避免导致夹杂物的工艺条件，夹杂物是在生长期间捕获的含有金属溶剂的微米级缺陷。多尺度模型描述了原子高度的步骤，这些步骤在生长的金刚石的各个方面移动，并预测等距离的步骤何时不稳定以形成束，从而触发夹杂物的形成。了解群聚的开始，从而允许创新的增长策略，如系统的时间依赖性倾斜，通过建模进行评估，并使用实验进行测试。该奖项反映了NSF的法定使命，并已被认为值得通过使用基金会的智力价值和更广泛的影响审查标准进行评估的支持。

This Grant Opportunities for Academic Liaison with Industry (GOALI) award supports research that contributes new knowledge related to diamond single crystal manufacturing, promoting science and advancing national prosperity, health, and security. Diamond single crystals have long been prized as gemstones but have also shown great promise for new technical applications because of their unique properties. While natural diamonds are formed from carbon in the earth’s crust at depths greater than 100 miles, these conditions can be mimicked in the laboratory allowing synthetic diamond crystals of the highest quality to be manufactured using the High-Pressure, High-Temperature growth process. This grant supports fundamental research to improve this process so that single-crystal diamonds can be manufactured in larger sizes, at ultra-high quality, and for less cost, thus enabling application in optical elements for high-power X-ray systems, as well as in devices for radiation detectors in nuclear reactors and medical applications, power electronics, and quantum computing. Results from this research will favorably impact economic competitiveness, and national security. This research involves several disciplines including advanced manufacturing, computational modeling, crystal growth, and materials science. The multi-disciplinary approach helps broaden participation and positively impacts engineering education.Manufacturing processes employed to grow large, single crystals must achieve atomic-level structural perfection while simultaneously maintaining yields that are high enough to meet cost objectives. This project addresses the production of single-crystal diamond via crystal growth in a High-Pressure, High-Temperature system. This system has the capability to grow diamonds of the highest crystalline quality. However, extreme pressure (5 GPa) and temperature (1,500 K) make direct, in situ diagnostics of growth impossible and modeling a vital tool for process improvement. This project develops and applies novel computational models based on thermodynamics, kinetics, and transport to better understand the fundamental mechanisms responsible for single-crystal diamond growth in the High-Pressure, High-Temperature system. These models are validated via growth experiments conducted by GOALI partner, Euclid Beamlabs, LLC, and applied to improve manufacturing outcomes, such as large crystal size and increased growth rate. An important goal is to avoid process conditions leading to inclusions, which are micron-sized defects containing metallic solvent trapped during growth. Multi-scale models describe steps of atomic height that move across the facets of the growing diamond and predict when an equidistant train of steps destabilizes to form bunches, triggering inclusion formation. Understanding the onset of bunching thus allows innovative growth strategies, such as time-dependent tilting of the system, to be assessed by modeling and tested using experiments.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.